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	hartrees
Energy at 0K	-323.456237
Energy at 298.15K	-323.462795
Nuclear repulsion energy	274.847055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3688	3541	102.76
2	A'	3232	3103	0.20
3	A'	3231	3102	7.92
4	A'	3210	3081	5.48
5	A'	3209	3081	4.06
6	A'	1756	1686	509.26
7	A'	1694	1626	2.39
8	A'	1638	1572	4.06
9	A'	1558	1496	108.15
10	A'	1433	1376	0.16
11	A'	1418	1361	0.04
12	A'	1265	1214	8.33
13	A'	1246	1196	1.63
14	A'	1199	1151	15.78
15	A'	1080	1037	4.53
16	A'	1025	984	10.22
17	A'	1002	962	41.86
18	A'	819	786	2.58
19	A'	618	593	1.18
20	A'	516	495	7.47
21	A'	451	433	5.45
22	A"	972	934	0.00
23	A"	969	930	0.54
24	A"	863	828	71.47
25	A"	805	772	0.00
26	A"	726	697	18.00
27	A"	541	519	44.57
28	A"	436	419	59.85
29	A"	420	403	0.00
30	A"	159	153	0.47

Atom	x (Å)	y (Å)
N1	1.721	0.000
C2	1.044	-1.185
C3	-0.305	-1.220
C4	-1.109	0.000
C5	-0.305	1.220
C6	1.044	1.185
O7	-2.332	0.000
H8	1.658	-2.076
H9	-0.823	-2.169
H10	-0.823	2.169
H11	1.658	2.076
H12	2.725	0.000

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3648	2.3649	2.8295	2.3649	1.3648	4.0529	2.0767	3.3433	3.3433	2.0767	1.0042
C2	1.3648		1.3490	2.4569	2.7573	2.3697	3.5776	1.0819	2.1105	3.8384	3.3179	2.0570
C3	2.3649	1.3490		1.4610	2.4402	2.7573	2.3660	2.1410	1.0812	3.4283	3.8359	3.2664
C4	2.8295	2.4569	1.4610		1.4610	2.4569	1.2234	3.4584	2.1874	2.1874	3.4584	3.8337
C5	2.3649	2.7573	2.4402	1.4610		1.3490	2.3660	3.8359	3.4283	1.0812	2.1410	3.2664
C6	1.3648	2.3697	2.7573	2.4569	1.3490		3.5776	3.3179	3.8384	2.1105	1.0819	2.0570
O7	4.0529	3.5776	2.3660	1.2234	2.3660	3.5776		4.4974	2.6418	2.6418	4.4974	5.0572
H8	2.0767	1.0819	2.1410	3.4584	3.8359	3.3179	4.4974		2.4829	4.9165	4.1514	2.3341
H9	3.3433	2.1105	1.0812	2.1874	3.4283	3.8384	2.6418	2.4829		4.3375	4.9165	4.1588
H10	3.3433	3.8384	3.4283	2.1874	1.0812	2.1105	2.6418	4.9165	4.3375		2.4829	4.1588
H11	2.0767	3.3179	3.8359	3.4584	2.1410	1.0819	4.4974	4.1514	4.9165	2.4829		2.3341
H12	1.0042	2.0570	3.2664	3.8337	3.2664	2.0570	5.0572	2.3341	4.1588	4.1588	2.3341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.247	N1	C2	H8	115.675
N1	C6	C5	121.247	N1	C6	H11	115.675
C2	N1	C6	120.499	C2	N1	H12	119.751
C2	C3	C4	121.878	C2	C3	H9	120.158
C3	C2	H8	123.078	C3	C4	C5	113.253
C3	C4	O7	123.374	C4	C3	H9	117.965
C4	C5	C6	121.878	C4	C5	H10	117.965
C5	C4	O7	123.374	C5	C6	H11	123.078
C6	N1	H12	119.751	C6	C5	H10	120.158

All results from a given calculation for C₅H₅NO (4(1H)-Pryidinone)

using model chemistry: B1B95/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	N	-0.413
2	C	0.172
3	C	-0.316
4	C	0.306
5	C	-0.316
6	C	0.172
7	O	-0.371
8	H	0.133
9	H	0.127
10	H	0.127
11	H	0.133
12	H	0.246

<r²>	177.295
(<r²>)^1/2	13.315

All results from a given calculation for C5H5NO (4(1H)-Pryidinone)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for C₅H₅NO (4(1H)-Pryidinone)